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Compound Detail

CHEMBL379951

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COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC3CCCCO3)c(OC)c2)ccc1OC1CCCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379951
Phase Preclinical
Structure Type MOL
InChI Key LGWRSFLPTKTVTL-VMBUCPSSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
6.25
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36O8
MW 536.62
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.56

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1

Data from ChEMBL 36 via Core Engine